CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195972_t1 (2538723)

Formula C₁₅H₂₀N₆O₄

MW 348.36

InChIKey LVYAHMCWMZPFMU-BVZKTZMQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 0.9231

PSA 142

MR 87.5491

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.19883

PM7_Total_Energy_ev -4408.35033

PM7_Electronic_Energy_ev -31030.98481

PM7_Dipole_Debye 4.04991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.614

PM7_LUMO_Energy_ev -1.699

PM7_COSMO_Area_square_ang 381.75

PM7_COSMO_Volue_cubic_ang 407.17

PM7_Electron_Affinity_ev 1.699

PM7_Ionization_Energy_ev 9.614

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -5.6565

PM7_Electronigativity_ev 5.6565

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 4.042450063171194

OPENEYE_Name ~{N}-[7-(hydroxyamino)-7-oxo-heptyl]-6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carboxamide

SMILES c1cnn(c1)c2ncc(c(=O)[nH]2)C(=O)NCCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCNC(=O)c1cnc([nH]c1=O)n1cccn1

InChI 1/C15H20N6O4/c22-12(20-25)6-3-1-2-4-7-16-13(23)11-10-17-15(19-14(11)24)21-9-5-8-18-21/h5,8-10,25H,1-4,6-7H2,(H,16,23)(H,20,22)(H,17,19,24)/f/h16,19-20H

InChI_3D 1S/C15H20N6O4/c22-12(20-25)6-3-1-2-4-7-16-13(23)11-10-17-15(19-14(11)24)21-9-5-8-18-21/h5,8-10,25H,1-4,6-7H2,(H,16,23)(H,20,22)(H,17,19,24)

AuxInfo 1/1/N:12,13,11,14,1,10,15,2,4,3,5,9,8,6,7,20,16,17,18,21,19,23,22,24,25/F:m/rA:45nCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s12;s13;s14;s3d7;d2;s6s7;s4s7s17;s8s15;s9;d8;d9;d6;s21;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;s21;s25;/rC:3.6908,2.705,0;4.1872,1.837,0;.8674,-.4976,0;2.7108,2.4983,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-6.9213,-5.0096,0;-6.0559,-4.5084,0;-5.1906,-4.0072,0;-4.3253,-3.506,0;-3.4599,-3.0048,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;1.7348,0,0;3.5192,1.0923,0;.8674,1.5126,0;2.6023,1.5026,0;-.864,-1.5012,0;-6.9199,-6.0096,0;-1.732,-.0024,0;-7.788,-4.5108,0;-.8675,1.5026,0;-7.7852,-6.5108,0;3.8954,3.1612,0;4.6844,1.7842,0;.8674,-.9976,0;2.3402,2.8338,0;-6.3065,-4.0757,0;-5.8054,-4.941,0;-5.4412,-3.5745,0;-4.94,-4.4398,0;-4.5759,-3.0733,0;-4.0747,-3.9387,0;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;.8674,2.0126,0;-.4306,-1.7506,0;-6.4865,-6.259,0;-7.7845,-7.0108,0;

Duplicates CHEMBL5195972_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195972_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195972_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195972_t1.sdf

Formula	C₁₅H₂₀N₆O₄
MW	348.36
InChIKey	LVYAHMCWMZPFMU-BVZKTZMQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	0.9231
PSA	142
MR	87.5491
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.19883
PM7_Total_Energy_ev	-4408.35033
PM7_Electronic_Energy_ev	-31030.98481
PM7_Dipole_Debye	4.04991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.614
PM7_LUMO_Energy_ev	-1.699
PM7_COSMO_Area_square_ang	381.75
PM7_COSMO_Volue_cubic_ang	407.17
PM7_Electron_Affinity_ev	1.699
PM7_Ionization_Energy_ev	9.614
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-5.6565
PM7_Electronigativity_ev	5.6565
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	4.042450063171194
OPENEYE_Name	~{N}-[7-(hydroxyamino)-7-oxo-heptyl]-6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carboxamide
SMILES	c1cnn(c1)c2ncc(c(=O)[nH]2)C(=O)NCCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCNC(=O)c1cnc([nH]c1=O)n1cccn1
InChI	1/C15H20N6O4/c22-12(20-25)6-3-1-2-4-7-16-13(23)11-10-17-15(19-14(11)24)21-9-5-8-18-21/h5,8-10,25H,1-4,6-7H2,(H,16,23)(H,20,22)(H,17,19,24)/f/h16,19-20H
InChI_3D	1S/C15H20N6O4/c22-12(20-25)6-3-1-2-4-7-16-13(23)11-10-17-15(19-14(11)24)21-9-5-8-18-21/h5,8-10,25H,1-4,6-7H2,(H,16,23)(H,20,22)(H,17,19,24)
AuxInfo	1/1/N:12,13,11,14,1,10,15,2,4,3,5,9,8,6,7,20,16,17,18,21,19,23,22,24,25/F:m/rA:45nCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s12;s13;s14;s3d7;d2;s6s7;s4s7s17;s8s15;s9;d8;d9;d6;s21;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;s21;s25;/rC:3.6908,2.705,0;4.1872,1.837,0;.8674,-.4976,0;2.7108,2.4983,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-6.9213,-5.0096,0;-6.0559,-4.5084,0;-5.1906,-4.0072,0;-4.3253,-3.506,0;-3.4599,-3.0048,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;1.7348,0,0;3.5192,1.0923,0;.8674,1.5126,0;2.6023,1.5026,0;-.864,-1.5012,0;-6.9199,-6.0096,0;-1.732,-.0024,0;-7.788,-4.5108,0;-.8675,1.5026,0;-7.7852,-6.5108,0;3.8954,3.1612,0;4.6844,1.7842,0;.8674,-.9976,0;2.3402,2.8338,0;-6.3065,-4.0757,0;-5.8054,-4.941,0;-5.4412,-3.5745,0;-4.94,-4.4398,0;-4.5759,-3.0733,0;-4.0747,-3.9387,0;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;.8674,2.0126,0;-.4306,-1.7506,0;-6.4865,-6.259,0;-7.7845,-7.0108,0;
Duplicates	CHEMBL5195972_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195972_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195972_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195972_t1.sdf